Publications by Adrien Georges Nicolai

Charge Transport in Organic Nanofibrils: Lessons from Modelling

Anne-Clémence Corminboeuf, Antonio Prlj, Ganna Gryn'ova, Adrien Georges Nicolai, Pauline Jeanne Ollitrault

H-aggregates featuring tight π-stacks of the conjugated heterocyclic cores represent ideal morphologies for 1D organic semiconductors. Such nanofibrils have larger electronic couplings between the adjacent cores compared to the herringbone crystal or amorp ...

Royal Society of Chemistry2017

Beyond Static Structures: Putting Forth REMD as a Tool to Solve Problems in Computational Organic Chemistry

Michele Ceriotti, Matthew Wodrich, Anne-Clémence Corminboeuf, Riccardo Petraglia, Adrien Georges Nicolai

Computational studies of organic systems are frequently limited to static pictures that closely align with textbook style presentations of reaction mechanisms and isomerization processes. Of course, in reality chemical systems are dynamic entities where a ...

Wiley-Blackwell2016

Photochromic Torsional Switch (PTS): a Light-Driven Actuator for the Dynamic Tuning of π-Conjugation Extension

Anne-Clémence Corminboeuf, Pascal Miéville, Riccardo Petraglia, Emilie Baudat, Giuseppe Sforazzini, Adrien Georges Nicolai, Adam Antoni Sobczuk, Luca Cervini

Here we present a molecular architecture that can reversibly change the geometric conformation of its π-system backbone via irradiation with two different wavelengths. The proposed ‘molecular actuator’ consists of a photoswitchable azobenzene orthogonally ...

2016

Exploiting Dispersion-driven Aggregators as a Route to New One-dimensional Organic Nanowires

Anne-Clémence Corminboeuf, Riccardo Petraglia, Adrien Georges Nicolai, Hongguang Liu

The efficiency of charge carrier mobility in organic semiconductors is heavily dependent upon the long-range organization (i.e., morphology) and the local relative arrangement of the transporting molecules. Here, we exploit London dispersion forces as a de ...

Amer Chemical Soc2015